ethyl 5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylate

HCID 137485

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 2199-59-9
표준 SMILES: CCOC(=O)c1c(C)[nH]c(C=O)c1C
InChIKey: GDISALBEIGGPER-UHFFFAOYSA-N
분자식: C10H13NO3
평균 분자량: 195.21 g/mol
단동위원소 질량: 195.08954328

이름 및 식별자

우선 이름: ethyl 5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylate
IUPAC: ethyl 5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylate
영어명: Ethyl 5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylate
분자식: C10H13NO3
분자량: 195.22

이름 및 동의어

Ethyl 5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylateRefChem:595783606-886-02199-59-95-Formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid ethyl esterMFCD00030352ethyl 5-formyl-2,4-dimethylpyrrole-3-carboxylateSunitinib Impurity 381H-Pyrrole-3-carboxylic acid, 5-formyl-2,4-dimethyl-, ethyl ester5-Formyl-2,4-dimethyl-3-pyrrolecarboxylic Acid Ethyl EsterEthyl 5-Formyl-2,4-dimethyl-3-pyrrolecarboxylate2,4-dimethyl-3-ethoxycarbonyl-5-formylpyrrole

이름 더 보기

Sunitinib Impurity 293,5-Dimethyl-4-(ethoxycarbonyl)-Ethyl 2,4-dimethyl-5-formylpyrrole-3-carboxylateETHYL 3,5-DIMETHYL-2-FORMYLPYRROLE-4-CARBOXYLATEEthyl5-Formyl-2,4-dimethyl-3-pyrrolecarboxylate>Ethyl5-formyl-2,4-dimethylpyrrole-3-carboxylate,95%

GDISALBEIGGPER-UHFFFAOYSA-NNSC13426Ethyl5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylateSCHEMBL1627475DTXSID60176417NSC 13426NSC-13426SBB052285

데이터베이스 식별자

CAS: 2199-59-9
PubChem CID: 137485
DTXSID: DTXSID60176417
EC Number: 606-886-0
Nikkaji: J1.979.950F

물성

구조 계산 물성

XLogP: 1.5
극성 표면적: 59.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 4
무거운 원자 수: 14
형식 전하: 0
복잡도: 229

물리화학적 성질

녹는점: 164 to · 164.0 to 168.0 °C
끓는 점: 358.4 · 358.4±42.0 °C(Predicted)
밀도: 1.173 · 1.173±0.06 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 14.65 · 14.65±0.50(Predicted)
물리적 상태: 고체
색상: 베이지색
InChI: InChI=1S/C10H13NO3/c1-4-14-10(13)9-6(2)8(5-12)11-7(9)3/h5,11H,4H2,1-3H3
InChIKey: GDISALBEIGGPER-UHFFFAOYSA-N
SMILES: N1C(C=O)=C(C)C(C(OCC)=O)=C1C
NIST: 5 · 5-Formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester(2199-59-9)

화학적 성질

Brown crystals

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

HS 번호: 2933998090
hazard_code: Xi
위험 참고 사항: Irritant

화학 및 산업

응용 분야

용도5-ForMyl-2,4-diMethyl-1H-pyrrole-3-carboxylic Acid Ethyl Ester is used as an intermediate in the synthesis of receptor tyrosine kinase (RTK) inhibitors and their metabolites.